butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate

C20H16N2O5 — CID 15617543

IUPACbutyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1
InChIInChI=1S/C20H16N2O5/c1-2-3-8-26-20(25)12-9-13(23)17-18(22-12)14(24)10-16-19(17)21-11-6-4-5-7-15(11)27-16/h4-7,9-10H,2-3,8H2,1H3,(H,22,23)
InChIKeyNUJCULMHVPUANG-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.09
Rot. Bonds4

About butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate

butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate (PubChem CID 15617543) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
PubChem CID15617543
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Namebutyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1
InChIInChI=1S/C20H16N2O5/c1-2-3-8-26-20(25)12-9-13(23)17-18(22-12)14(24)10-16-19(17)21-11-6-4-5-7-15(11)27-16/h4-7,9-10H,2-3,8H2,1H3,(H,22,23)
InChIKeyNUJCULMHVPUANG-UHFFFAOYSA-N
XLogP3.09
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 71393798
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CID 141077364
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
butyl quinoline-3-carboxylate
CID 54753708
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
ethyl 4-(4-chlorophenyl)-3H-pyrrolo[2,3-c]quinoline-2-carboxylate
CID 11131891
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
butyl 1H-imidazole-5-carboxylate
CID 22988126

Frequently Asked Questions

What is the IUPAC name of butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate?
The IUPAC name of butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate (CID 15617543) is butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate.
What is the SMILES notation for butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate?
The canonical SMILES for butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate is CCCCOC(=O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1.
What is the InChIKey of butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate?
The InChIKey is NUJCULMHVPUANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-2-3-8-26-20(25)12-9-13(23)17-18(22-12)14(24)10-16-19(17)21-11-6-4-5-7-15(11)27-16/h4-7,9-10H,2-3,8H2,1H3,(H,22,23).
What are the key properties of butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate?
butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate is sourced from PubChem (CID 15617543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).